tert-butyl 2-[[1-(6-bromo-2-pyridinyl)-3,6-dihydro-2H-pyridin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 2-[[1-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;(2-fluoro-4-isocyanophenyl)methanol;2-[[1-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

C101H101BrF3N15O12 — CID 163491806

About tert-butyl 2-[[1-(6-bromo-2-pyridinyl)-3,6-dihydro-2H-pyridin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 2-[[1-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;(2-fluoro-4-isocyanophenyl)methanol;2-[[1-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

tert-butyl 2-[[1-(6-bromo-2-pyridinyl)-3,6-dihydro-2H-pyridin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 2-[[1-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;(2-fluoro-4-isocyanophenyl)methanol;2-[[1-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 163491806) has the molecular formula C101H101BrF3N15O12 and a molecular weight of 1853.91 g/mol. Its IUPAC name is tert-butyl 2-[[1-(6-bromo-2-pyridinyl)-3,6-dihydro-2H-pyridin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 2-[[1-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;(2-fluoro-4-isocyanophenyl)methanol;2-[[1-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: tert-butyl 2-[[1-(6-bromo-2-pyridinyl)-3,6-dihydro-2H-pyridin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 2-[[1-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;(2-fluoro-4-isocyanophenyl)methanol;2-[[1-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 163491806
• Molecular Formula: C101H101BrF3N15O12
• Molecular Weight: 1853.91 g/mol
• Exact Mass: 1851.69
• IUPAC Name: tert-butyl 2-[[1-(6-bromo-2-pyridinyl)-3,6-dihydro-2H-pyridin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 2-[[1-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;(2-fluoro-4-isocyanophenyl)methanol;2-[[1-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• SMILES: CC(C)(C)OC(=O)c1ccc2nc(CC3=CCN(c4cccc(Br)n4)CC3)n(C[C@@H]3CCO3)c2c1.[C-]#[N+]c1ccc(CO)c(F)c1.[C-]#[N+]c1ccc(COc2cccc(N3CC=C(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1.[C-]#[N+]c1ccc(COc2cccc(N3CC=C(Cc4nc5ccc(C(=O)OC(C)(C)C)cc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1
• InChI: InChI=1S/C35H36FN5O4.C31H28FN5O4.C27H31BrN4O3.C8H6FNO/c1-35(2,3)45-34(42)24-9-11-29-30(19-24)41(21-27-14-17-43-27)32(38-29)18-23-12-15-40(16-13-23)31-6-5-7-33(39-31)44-22-25-8-10-26(37-4)20-28(25)36;1-33-23-7-5-22(25(32)17-23)19-41-30-4-2-3-28(35-30)36-12-9-20(10-13-36)15-29-34-26-8-6-21(31(38)39)16-27(26)37(29)18-24-11-14-40-24;1-27(2,3)35-26(33)19-7-8-21-22(16-19)32(17-20-11-14-34-20)25(29-21)15-18-9-12-31(13-10-18)24-6-4-5-23(28)30-24;1-10-7-3-2-6(5-11)8(9)4-7/h5-12,19-20,27H,13-18,21-22H2,1-3H3;2-9,16-17,24H,10-15,18-19H2,(H,38,39);4-9,16,20H,10-15,17H2,1-3H3;2-4,11H,5H2/t27-;24-;20-;/m000./s1
• InChIKey: CNGUWAIIEJKKKO-VSIKXLAPSA-N
• XLogP: 19.58
• TPSA: 271.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 23
• Rotatable Bonds: 25
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1853.91
LogP ≤ 5	19.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[1-(6-bromo-2-pyridinyl)-3,6-dihydro-2H-pyridin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 2-[[1-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;(2-fluoro-4-isocyanophenyl)methanol;2-[[1-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The IUPAC name of tert-butyl 2-[[1-(6-bromo-2-pyridinyl)-3,6-dihydro-2H-pyridin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 2-[[1-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;(2-fluoro-4-isocyanophenyl)methanol;2-[[1-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 163491806) is tert-butyl 2-[[1-(6-bromo-2-pyridinyl)-3,6-dihydro-2H-pyridin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 2-[[1-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;(2-fluoro-4-isocyanophenyl)methanol;2-[[1-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

What is the SMILES notation for tert-butyl 2-[[1-(6-bromo-2-pyridinyl)-3,6-dihydro-2H-pyridin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 2-[[1-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;(2-fluoro-4-isocyanophenyl)methanol;2-[[1-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The canonical SMILES for tert-butyl 2-[[1-(6-bromo-2-pyridinyl)-3,6-dihydro-2H-pyridin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 2-[[1-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;(2-fluoro-4-isocyanophenyl)methanol;2-[[1-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is CC(C)(C)OC(=O)c1ccc2nc(CC3=CCN(c4cccc(Br)n4)CC3)n(C[C@@H]3CCO3)c2c1.[C-]#[N+]c1ccc(CO)c(F)c1.[C-]#[N+]c1ccc(COc2cccc(N3CC=C(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1.[C-]#[N+]c1ccc(COc2cccc(N3CC=C(Cc4nc5ccc(C(=O)OC(C)(C)C)cc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1.

What is the InChIKey of tert-butyl 2-[[1-(6-bromo-2-pyridinyl)-3,6-dihydro-2H-pyridin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 2-[[1-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;(2-fluoro-4-isocyanophenyl)methanol;2-[[1-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The InChIKey is CNGUWAIIEJKKKO-VSIKXLAPSA-N. The full InChI is InChI=1S/C35H36FN5O4.C31H28FN5O4.C27H31BrN4O3.C8H6FNO/c1-35(2,3)45-34(42)24-9-11-29-30(19-24)41(21-27-14-17-43-27)32(38-29)18-23-12-15-40(16-13-23)31-6-5-7-33(39-31)44-22-25-8-10-26(37-4)20-28(25)36;1-33-23-7-5-22(25(32)17-23)19-41-30-4-2-3-28(35-30)36-12-9-20(10-13-36)15-29-34-26-8-6-21(31(38)39)16-27(26)37(29)18-24-11-14-40-24;1-27(2,3)35-26(33)19-7-8-21-22(16-19)32(17-20-11-14-34-20)25(29-21)15-18-9-12-31(13-10-18)24-6-4-5-23(28)30-24;1-10-7-3-2-6(5-11)8(9)4-7/h5-12,19-20,27H,13-18,21-22H2,1-3H3;2-9,16-17,24H,10-15,18-19H2,(H,38,39);4-9,16,20H,10-15,17H2,1-3H3;2-4,11H,5H2/t27-;24-;20-;/m000./s1.

What are the key properties of tert-butyl 2-[[1-(6-bromo-2-pyridinyl)-3,6-dihydro-2H-pyridin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 2-[[1-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;(2-fluoro-4-isocyanophenyl)methanol;2-[[1-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

tert-butyl 2-[[1-(6-bromo-2-pyridinyl)-3,6-dihydro-2H-pyridin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 2-[[1-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;(2-fluoro-4-isocyanophenyl)methanol;2-[[1-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 1853.91 g/mol, XLogP of 19.58, 25 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[1-(6-bromo-2-pyridinyl)-3,6-dihydro-2H-pyridin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 2-[[1-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;(2-fluoro-4-isocyanophenyl)methanol;2-[[1-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 163491806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).